Final Magnetic Moment0.337 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.087 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density8.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr + Ru |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.001 | 193.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.001 | 260.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.002 | 193.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.009 | 333.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.013 | 333.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.014 | 148.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.016 | 193.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.023 | 60.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.024 | 42.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.034 | 242.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.035 | 171.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.038 | 242.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.046 | 91.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.057 | 236.1 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.059 | 37.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.061 | 148.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.065 | 128.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.076 | 37.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.079 | 85.8 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.079 | 333.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.080 | 21.5 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.080 | 260.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.095 | 273.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.101 | 111.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.102 | 91.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.112 | 193.2 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.120 | 260.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.129 | 185.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.130 | 242.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.138 | 193.2 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.154 | 242.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.159 | 111.5 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.159 | 107.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.182 | 321.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.185 | 242.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.196 | 91.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.201 | 150.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.207 | 111.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.208 | 91.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.211 | 85.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.230 | 273.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.240 | 185.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.242 | 333.9 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.276 | 333.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.297 | 171.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.315 | 60.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.317 | 91.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.331 | 42.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.331 | 333.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.345 | 260.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
411 | 191 | 191 | 0 | 0 | 0 |
191 | 411 | 191 | 0 | 0 | 0 |
191 | 191 | 411 | 0 | 0 | 0 |
0 | 0 | 0 | 87 | 0 | 0 |
0 | 0 | 0 | 0 | 87 | 0 |
0 | 0 | 0 | 0 | 0 | 87 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 3.5 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 11.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.4 |
Shear Modulus GV96 GPa |
Bulk Modulus KV264 GPa |
Shear Modulus GR95 GPa |
Bulk Modulus KR264 GPa |
Shear Modulus GVRH96 GPa |
Bulk Modulus KVRH264 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlV3 (mp-1387) | 0.0000 | 0.000 | 2 |
V3Sb (mp-1555) | 0.0000 | 0.000 | 2 |
Nb3In (mp-22060) | 0.0000 | 0.032 | 2 |
V3Ge (mp-1221) | 0.0000 | 0.000 | 2 |
Tl3Au (mp-1080569) | 0.0000 | 0.107 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Ru_pv |
Final Energy/Atom-9.4716 eV |
Corrected Energy-75.7731 eV
-75.7731 eV = -75.7731 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)